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Commit 7253aca3 authored by peastman's avatar peastman
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Merge pull request #39 from rmcgibbo/numpy-compatibility 

Improve numpy compatability
parents d89beb8c 9349f496
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wrappers/python/src/swig_doxygen/swig_lib/python/pythoncode.i
View file @ 7253aca3
...@@ -5,6 +5,7 @@ try: ...@@ -5,6 +5,7 @@ try:
except: except:
pass pass
import sys
import math import math
RMIN_PER_SIGMA=math.pow(2, 1/6.0) RMIN_PER_SIGMA=math.pow(2, 1/6.0)
RVDW_PER_SIGMA=math.pow(2, 1/6.0)/2.0 RVDW_PER_SIGMA=math.pow(2, 1/6.0)/2.0
...@@ -273,14 +274,15 @@ def stripUnits(args): ...@@ -273,14 +274,15 @@ def stripUnits(args):
""" """
newArgList=[] newArgList=[]
for arg in args: for arg in args:
if unit.is_quantity(arg): if 'numpy' in sys.modules and isinstance(arg, numpy.ndarray):
arg = arg.tolist()
elif unit.is_quantity(arg):
# JDC: Ugly workaround for OpenMM using 'bar' for fundamental pressure unit. # JDC: Ugly workaround for OpenMM using 'bar' for fundamental pressure unit.
if arg.unit.is_compatible(unit.bar): if arg.unit.is_compatible(unit.bar):
arg = arg / unit.bar arg = arg / unit.bar
else: else:
arg=arg.value_in_unit_system(unit.md_unit_system) arg=arg.value_in_unit_system(unit.md_unit_system)
# JDC: End workaround. # JDC: End workaround.
#arg=arg.value_in_unit_system(unit.md_unit_system)
elif isinstance(arg, dict): elif isinstance(arg, dict):
newKeys = stripUnits(arg.keys()) newKeys = stripUnits(arg.keys())
newValues = stripUnits(arg.values()) newValues = stripUnits(arg.values())
......
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